CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102329_s0_p7 (2485)

Formula C₁₀H₂₈N₇

MW 246.38

InChIKey FKVPYTSWZSAXRC-GQDPHWLONA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 0

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -1.94

logP 0.8866

PSA 144.75

MR 74.3684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 559.90435

PM7_Total_Energy_ev -2885.78769

PM7_Electronic_Energy_ev -18949.27552

PM7_Dipole_Debye 1.27055

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -18.115

PM7_LUMO_Energy_ev -8.269

PM7_COSMO_Area_square_ang 336.29

PM7_COSMO_Volue_cubic_ang 340.81

PM7_Electron_Affinity_ev 8.269

PM7_Ionization_Energy_ev 18.115

PM7_Energy_Gap_ev 9.846

PM7_Global_Hardness_ev 4.923

PM7_Global_Softness_ev 0.20312817387771684

PM7_Chemical_Potential_ev -13.192

PM7_Electronigativity_ev 13.192

PM7_Back_Donation_Energy_ev -1.23075

PM7_Electrophilicity_ev 17.675082673166767

OPENEYE_Name bis[4-[[amino(azaniumylidene)methyl]amino]butyl]ammonium

SMILES C(=[NH2+])(N)NCCCC[NH2+]CCCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCCC[NH2+]CCCCNC(=[NH2])N

InChI 1/C10H25N7/c11-9(12)16-7-3-1-5-15-6-2-4-8-17-10(13)14/h15H,1-8H2,(H4,11,12,16)(H4,13,14,17)/p+3/fC10H28N7/h15-17H,11-14H2/q+3

InChI_3D 1S/C10H27N7/c11-9(12)16-7-3-1-5-15-6-2-4-8-17-10(13)14/h15-17H,1-8,11-14H2/p+1

AuxInfo 1/1/N:5,6,3,4,9,10,7,8,1,2,11,13,12,14,17,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(16,17)/gE:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCN+N+NNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;d1;d2;s1;s2;s1s7;s2s8;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s11;s12;s17;/rC:;4,10.3923,0;.5,2.5981,0;3.5,7.7942,0;1,3.4641,0;3,6.9282,0;0,1.7321,0;4,8.6603,0;1.5,4.3301,0;2.5,6.0622,0;1,0,0;3,10.3923,0;-.5,-.866,0;4.5,11.2583,0;-.5,.866,0;4.5,9.5263,0;2,5.1962,0;.933,2.3481,0;.067,2.8481,0;3.067,8.0442,0;3.933,7.5442,0;.567,3.7141,0;1.433,3.2141,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;3.567,8.9103,0;4.433,8.4103,0;1.067,4.5801,0;1.933,4.0801,0;2.933,5.8122,0;2.067,6.3122,0;1.25,.433,0;2.75,9.9593,0;-.25,-1.299,0;-1,-.866,0;4.25,11.6913,0;5,11.2583,0;-1,.866,0;5,9.5263,0;1.567,5.4462,0;1.25,-.433,0;2.75,10.8253,0;2.433,4.9462,0;

Duplicates CHEMBL102329_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102329_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102329_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102329_s0_p7.sdf

Formula	C₁₀H₂₈N₇
MW	246.38
InChIKey	FKVPYTSWZSAXRC-GQDPHWLONA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	0
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-1.94
logP	0.8866
PSA	144.75
MR	74.3684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	559.90435
PM7_Total_Energy_ev	-2885.78769
PM7_Electronic_Energy_ev	-18949.27552
PM7_Dipole_Debye	1.27055
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-18.115
PM7_LUMO_Energy_ev	-8.269
PM7_COSMO_Area_square_ang	336.29
PM7_COSMO_Volue_cubic_ang	340.81
PM7_Electron_Affinity_ev	8.269
PM7_Ionization_Energy_ev	18.115
PM7_Energy_Gap_ev	9.846
PM7_Global_Hardness_ev	4.923
PM7_Global_Softness_ev	0.20312817387771684
PM7_Chemical_Potential_ev	-13.192
PM7_Electronigativity_ev	13.192
PM7_Back_Donation_Energy_ev	-1.23075
PM7_Electrophilicity_ev	17.675082673166767
OPENEYE_Name	bis[4-[[amino(azaniumylidene)methyl]amino]butyl]ammonium
SMILES	C(=[NH2+])(N)NCCCC[NH2+]CCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCC[NH2+]CCCCNC(=[NH2])N
InChI	1/C10H25N7/c11-9(12)16-7-3-1-5-15-6-2-4-8-17-10(13)14/h15H,1-8H2,(H4,11,12,16)(H4,13,14,17)/p+3/fC10H28N7/h15-17H,11-14H2/q+3
InChI_3D	1S/C10H27N7/c11-9(12)16-7-3-1-5-15-6-2-4-8-17-10(13)14/h15-17H,1-8,11-14H2/p+1
AuxInfo	1/1/N:5,6,3,4,9,10,7,8,1,2,11,13,12,14,17,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(16,17)/gE:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCN+N+NNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;d1;d2;s1;s2;s1s7;s2s8;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s11;s12;s17;/rC:;4,10.3923,0;.5,2.5981,0;3.5,7.7942,0;1,3.4641,0;3,6.9282,0;0,1.7321,0;4,8.6603,0;1.5,4.3301,0;2.5,6.0622,0;1,0,0;3,10.3923,0;-.5,-.866,0;4.5,11.2583,0;-.5,.866,0;4.5,9.5263,0;2,5.1962,0;.933,2.3481,0;.067,2.8481,0;3.067,8.0442,0;3.933,7.5442,0;.567,3.7141,0;1.433,3.2141,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;3.567,8.9103,0;4.433,8.4103,0;1.067,4.5801,0;1.933,4.0801,0;2.933,5.8122,0;2.067,6.3122,0;1.25,.433,0;2.75,9.9593,0;-.25,-1.299,0;-1,-.866,0;4.25,11.6913,0;5,11.2583,0;-1,.866,0;5,9.5263,0;1.567,5.4462,0;1.25,-.433,0;2.75,10.8253,0;2.433,4.9462,0;
Duplicates	CHEMBL102329_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102329_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102329_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102329_s0_p7.sdf